CID 169656

35038-81-4

Structural Information

Molecular Formula

C₉H₁₀O₆S

SMILES

CC1=CC(=C(C=C1)OCC(=O)O)S(=O)(=O)O

InChI

InChI=1S/C9H10O6S/c1-6-2-3-7(15-5-9(10)11)8(4-6)16(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

InChIKey

ICQAOABWEUZEIM-UHFFFAOYSA-N

Compound name

2-(4-methyl-2-sulfophenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 246.0198 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.02708	147.7
[M+Na]+	269.00902	156.0
[M-H]-	245.01252	149.2
[M+NH4]+	264.05362	164.0
[M+K]+	284.98296	153.6
[M+H-H2O]+	229.01706	142.4
[M+HCOO]-	291.01800	163.1
[M+CH3COO]-	305.03365	183.7
[M+Na-2H]-	266.99447	150.7
[M]+	246.01925	152.1
[M]-	246.02035	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe